5366546
  -OEChem-05102420492D

 56 55  0     1  0  0  0  0  0999 V2000
    2.8660   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5874   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3004   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6804    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5044   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7444   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5366546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADVSggAICCAAABACIAiDSCAAAAAAgAAAICAAAAEgIBAIAIQACEAAEgAAIoQOAwPAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyl-dodeca-2,4-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid propan-2-yl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
propan-2-yl (2<I>E</I>,4<I>E</I>)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

> <PUBCHEM_IUPAC_NAME>
propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyl-dodeca-2,4-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-11-methoxy-3,7,11-trimethyl-dodeca-2,4-dienoic acid isopropyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+

> <PUBCHEM_IUPAC_INCHIKEY>
NFGXHKASABOEEW-LDRANXPESA-N

> <PUBCHEM_XLOGP3>
5.5

> <PUBCHEM_EXACT_MASS>
310.25079494

> <PUBCHEM_MOLECULAR_FORMULA>
C19H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
310.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)OC(=O)/C=C(\C)/C=C/CC(C)CCCC(C)(C)OC

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.25079494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  29  3

$$$$